Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -153.401675 |
Energy at 298.15K | |
HF Energy | -152.887130 |
Nuclear repulsion energy | 74.491528 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3131 | 3033 | 15.40 | |||
2 | A1 | 1541 | 1493 | 2.37 | |||
3 | A1 | 1299 | 1258 | 11.16 | |||
4 | A1 | 1151 | 1115 | 0.02 | |||
5 | A1 | 889 | 861 | 70.42 | |||
6 | A2 | 3213 | 3113 | 0.00 | |||
7 | A2 | 1167 | 1130 | 0.00 | |||
8 | A2 | 1038 | 1005 | 0.00 | |||
9 | B1 | 3229 | 3128 | 38.09 | |||
10 | B1 | 1156 | 1120 | 4.21 | |||
11 | B1 | 810 | 785 | 0.11 | |||
12 | B2 | 3121 | 3024 | 32.45 | |||
13 | B2 | 1499 | 1452 | 0.00 | |||
14 | B2 | 1158 | 1121 | 0.08 | |||
15 | B2 | 831 | 805 | 8.47 |
A | B | C |
---|---|---|
0.83570 | 0.72733 | 0.46341 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 0.864 |
C2 | 0.000 | 0.739 | -0.379 |
C3 | 0.000 | -0.739 | -0.379 |
H4 | 0.930 | 1.278 | -0.592 |
H5 | -0.930 | 1.278 | -0.592 |
H6 | -0.930 | -1.278 | -0.592 |
H7 | 0.930 | -1.278 | -0.592 |
O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
O1 | 1.4464 | 1.4464 | 2.1492 | 2.1492 | 2.1492 | 2.1492 | C2 | 1.4464 | 1.4781 | 1.0957 | 1.0957 | 2.2311 | 2.2311 | C3 | 1.4464 | 1.4781 | 2.2311 | 2.2311 | 1.0957 | 1.0957 | H4 | 2.1492 | 1.0957 | 2.2311 | 1.8599 | 3.1607 | 2.5556 | H5 | 2.1492 | 1.0957 | 2.2311 | 1.8599 | 2.5556 | 3.1607 | H6 | 2.1492 | 2.2311 | 1.0957 | 3.1607 | 2.5556 | 1.8599 | H7 | 2.1492 | 2.2311 | 1.0957 | 2.5556 | 3.1607 | 1.8599 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C3 | 59.271 | O1 | C2 | H4 | 114.744 | |
O1 | C2 | H5 | 114.744 | O1 | C3 | C2 | 59.271 | |
O1 | C3 | H6 | 114.744 | O1 | C3 | H7 | 114.744 | |
C2 | O1 | C3 | 61.458 | C2 | C3 | H6 | 119.450 | |
C2 | C3 | H7 | 119.450 | C3 | C2 | H4 | 119.450 | |
C3 | C2 | H5 | 119.450 | H4 | C2 | H5 | 116.150 | |
H6 | C3 | H7 | 116.150 |